4-(4-bromanyl-2-methoxy-phenyl)-2,6-bis(2-ethylsulfanylethyl)-1,4-dihydropyridine-3-carboxylic acid

Systemtic Name: 4-(4-bromanyl-2-methoxy-phenyl)-2,6-bis(2-ethylsulfanylethyl)-1,4-dihydropyridine-3-carboxylic acid Openeye Name: 4-(4-bromo-2-methoxy-phenyl)-2,6-bis(2-ethylsulfanylethyl)-1,4-dihydropyridine-3-carboxylic acid CAS Name: 4-(4-bromo-2-methoxyphenyl)-2,6-bis[2-(ethylthio)ethyl]-1,4-dihydropyridine-3-carboxylic acid IUPAC Name: 4-(4-bromo-2-methoxyphenyl)-2,6-bis(2-ethylsulfanylethyl)-1,4-dihydropyridine-3-carboxylic acid Traditional Name: 4-(4-bromo-2-methoxy-phenyl)-2,6-bis[2-(ethylthio)ethyl]-1,4-dihydropyridine-3-carboxylic acid Formula: C21H28BrNO3S2 MolecularWeight: 486.48592

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Descriptors Computed from Structure

Canonical SMILES:

CCSCCC1=CC(C(=C(N1)CCSCC)C(=O)O)C2=C(C=C(C=C2)Br)OC

Isomeric SMILES

CCSCCC1=CC(C(=C(N1)CCSCC)C(=O)O)C2=C(C=C(C=C2)Br)OC

InChI

InChI=1S/C21H28BrNO3S2/c1-4-27-10-8-15-13-17(16-7-6-14(22)12-19(16)26-3)20(21(24)25)18(23-15)9-11-28-5-2/h6-7,12-13,17,23H,4-5,8-11H2,1-3H3,(H,24,25)